N-(3-chlorobutyl)-3,5-dihydroxy-N-methylbenzamide

C12H16ClNO3 — CID 107706167

IUPACN-(3-chlorobutyl)-3,5-dihydroxy-N-methylbenzamide
SMILESCC(Cl)CCN(C)C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C12H16ClNO3/c1-8(13)3-4-14(2)12(17)9-5-10(15)7-11(16)6-9/h5-8,15-16H,3-4H2,1-2H3
InChIKeyFXYJYYLESUHXDU-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.19
Rot. Bonds4

About N-(3-chlorobutyl)-3,5-dihydroxy-N-methylbenzamide

N-(3-chlorobutyl)-3,5-dihydroxy-N-methylbenzamide (PubChem CID 107706167) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is N-(3-chlorobutyl)-3,5-dihydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(3-chlorobutyl)-3,5-dihydroxy-N-methylbenzamide
PubChem CID107706167
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC NameN-(3-chlorobutyl)-3,5-dihydroxy-N-methylbenzamide
SMILESCC(Cl)CCN(C)C(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C12H16ClNO3/c1-8(13)3-4-14(2)12(17)9-5-10(15)7-11(16)6-9/h5-8,15-16H,3-4H2,1-2H3
InChIKeyFXYJYYLESUHXDU-UHFFFAOYSA-N
XLogP2.19
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-4-methylpentyl)-3,5-dihydroxy-N-methylbenzamide
CID 107705211
N-[2-(dimethylamino)ethyl]-3,5-dihydroxy-N-methylbenzamide
CID 104939111
N-(2-cyanoethyl)-3,5-dihydroxy-N-methylbenzamide
CID 103892231
3,5-dihydroxy-N,N-dimethylbenzamide
CID 103893165
N-butan-2-yl-N-ethyl-3,5-dihydroxybenzamide
CID 107703652
3-bromo-5-chloro-N-(3-hydroxybutyl)-N-methylbenzamide
CID 103827200
3,5-dihydroxy-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide
CID 103892640
3,5-dibromo-N-(2-chloropropyl)-N-methylbenzamide
CID 107974799
N-(3-amino-4-methylpentyl)-N,3,5-trimethylbenzamide;hydrochloride
CID 119658927
N-(3,3-dimethylbutan-2-yl)-3,5-dihydroxy-N-methylbenzamide
CID 104938816
N-(3-amino-4-methylpentyl)-3-chloro-N,5-dimethylbenzamide
CID 115317476
3-hydroxy-N-(3-hydroxybutyl)-N,4-dimethylbenzamide
CID 115993845

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobutyl)-3,5-dihydroxy-N-methylbenzamide?
The IUPAC name of N-(3-chlorobutyl)-3,5-dihydroxy-N-methylbenzamide (CID 107706167) is N-(3-chlorobutyl)-3,5-dihydroxy-N-methylbenzamide.
What is the SMILES notation for N-(3-chlorobutyl)-3,5-dihydroxy-N-methylbenzamide?
The canonical SMILES for N-(3-chlorobutyl)-3,5-dihydroxy-N-methylbenzamide is CC(Cl)CCN(C)C(=O)c1cc(O)cc(O)c1.
What is the InChIKey of N-(3-chlorobutyl)-3,5-dihydroxy-N-methylbenzamide?
The InChIKey is FXYJYYLESUHXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-8(13)3-4-14(2)12(17)9-5-10(15)7-11(16)6-9/h5-8,15-16H,3-4H2,1-2H3.
What are the key properties of N-(3-chlorobutyl)-3,5-dihydroxy-N-methylbenzamide?
N-(3-chlorobutyl)-3,5-dihydroxy-N-methylbenzamide has a molecular weight of 257.72 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutyl)-3,5-dihydroxy-N-methylbenzamide is sourced from PubChem (CID 107706167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).